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COMGENEX-ZINC01691719

 MMsINC code: MMs01128806
Type: Tautomer
Formula: C7H10N2
SMILES:   n1ccccc1CNC
InChI:   InChI=1/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.02016  SlogP: 1.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061715  Sterimol/B1: 2.41235  Sterimol/B2: 3.20153  Sterimol/B3: 3.62323
  Sterimol/B4: 3.7649  Sterimol/L: 10.9107 
 
 Surface and Volume Properties
  Accessible surface: 325.167  Positive charged surface: 253.582  Negative charged surface: 71.5851  Volume: 135.75
  Hydrophobic surface: 281.452  Hydrophilic surface: 43.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01128805
COMGENEX-ZINC01691719